Drug ID:   | NPD9698 |
Drug Name:   | |
Molecular Formula:   | C9H7Cl2N5 |
Canonical SMILES:   | Clc1ccc(c(c1)c1nc(=N)[nH]c(=N)[nH]1)Cl |
Standard InCHI:   | InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16) |
Standard InCHIKey:   | ATCGGEJZONJOCL-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | TTD |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
Remote Similarity | 0.664 | NPC314141 |
Remote Similarity | 0.6522 | NPC469330 |
Remote Similarity | 0.6522 | NPC322040 |
Remote Similarity | 0.6466 | NPC108339 |
Remote Similarity | 0.6371 | NPC77294 |
Remote Similarity | 0.6271 | NPC471319 |
Remote Similarity | 0.6271 | NPC471320 |
Remote Similarity | 0.6239 | NPC7067 |
Remote Similarity | 0.6231 | NPC125416 |
Remote Similarity | 0.6111 | NPC164802 |
Remote Similarity | 0.6055 | NPC12857 |
Remote Similarity | 0.5968 | NPC471310 |
Remote Similarity | 0.5926 | NPC317564 |
Remote Similarity | 0.5909 | NPC288232 |
Remote Similarity | 0.5896 | NPC320656 |
Remote Similarity | 0.5877 | NPC169016 |
Remote Similarity | 0.5833 | NPC299134 |
Remote Similarity | 0.578 | NPC98976 |
Remote Similarity | 0.5776 | NPC258046 |
Remote Similarity | 0.5727 | NPC271642 |
Remote Similarity | 0.5701 | NPC219246 |
Remote Similarity | 0.5615 | NPC302790 |
TTD   | DIB014691 |
DrugBank   | |
ChEMBL   | |
IUPHAR/BPS   | |
PharmaGKB   | |
KEGG Drug   | |
PubChem CID   | |
ChEBI   | |
CAS Number   |
Molecular Weight   | 255.01 |
ALogP   | 0.9607 |
MLogP   | 1.68 |
XLogP   | 3.061 |
HDA   | 5 |
HBD   | 4 |
Rotatable Bonds   | 3 |
TPSA   | 84.12 |
RO5 Violation   | 0 |